[(2S,6S)-4-(1,4-dithiepan-6-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 781929
• 分子式: C17H23NO2S2
• 平均质量: 337.50002
• 单一同位素质量: 337.11702098
• SMILES: [C@@]12([C@H](CN(C1)C1CSCCSC1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CSCCSC1)cccc3
• InChI: InChI=1S/C17H23NO2S2/c19-11-17-10-18(13-8-21-5-6-22-9-13)7-15(17)14-3-1-2-4-16(14)20-12-17/h1-4,13,15,19H,5-12H2/t15-,17-/m1/s1
• InChIKey: KHTSSPGGHPJXRZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1,4-dithiepan-6-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(1,4-dithiepan-6-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(1,4-dithiepan-6-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8397557
• LogD (pH = 7.4): -0.7336053
• Log P: 1.5906905
• 摩尔折射率: 95.0761 cm^3
• 极化性: 37.265785 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.69
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2